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Allyl Formate
CAS: 1838-59-1 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1838-59-1
Molecular Formula:
C4H6O2
Molecular Weight:
86.08999999999999 g/mol
Names and Synonyms:
Allyl Formate
Common Name
3-Formyloxy-propene
Synonym
2-Propenyl ester formic acid
Synonym
NSC 4735
Synonym
Allyl formate
Synonym
Allyl alcohol, formate
Synonym
Formic acid, 2-propenyl ester
Synonym
Formic acid, allyl ester
Synonym
Formic acid, 2-propen-1-yl ester
Synonym
Identifiers:
SMILES:
C=CCOC=O
InChI:
InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3454 | RDKit |
| molecular_mass | 86.09 g/mol | Legacy Database |
| cas-boiling-point | 83.6 °C None | Legacy Database |
| cas-canonical-smile | O=COCC=C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZHHZHHSFKCANOC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Allyl formate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.212999999999994 | RDKit |